1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one

C24H26F2N4O2 — CID 171761592

IUPAC1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C)c1ncc(C#Cc2cncc3c2O[C@H]2C[C@@H]3N(C(=O)C(C)(C)C(F)F)C2)cn1
InChIInChI=1S/C24H26F2N4O2/c1-23(2,3)21-28-9-14(10-29-21)6-7-15-11-27-12-17-18-8-16(32-19(15)17)13-30(18)22(31)24(4,5)20(25)26/h9-12,16,18,20H,8,13H2,1-5H3/t16-,18-/m0/s1
InChIKeyZHZDSAOVXADHPI-WMZOPIPTSA-N
MW440.49 g/mol
LogP3.89
Rot. Bonds2

About 1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one

1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one (PubChem CID 171761592) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is 1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
PubChem CID171761592
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C)c1ncc(C#Cc2cncc3c2O[C@H]2C[C@@H]3N(C(=O)C(C)(C)C(F)F)C2)cn1
InChIInChI=1S/C24H26F2N4O2/c1-23(2,3)21-28-9-14(10-29-21)6-7-15-11-27-12-17-18-8-16(32-19(15)17)13-30(18)22(31)24(4,5)20(25)26/h9-12,16,18,20H,8,13H2,1-5H3/t16-,18-/m0/s1
InChIKeyZHZDSAOVXADHPI-WMZOPIPTSA-N
XLogP3.89
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one (CID 171761592) is 1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one is CC(C)(C)c1ncc(C#Cc2cncc3c2O[C@H]2C[C@@H]3N(C(=O)C(C)(C)C(F)F)C2)cn1.
What is the InChIKey of 1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
The InChIKey is ZHZDSAOVXADHPI-WMZOPIPTSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c1-23(2,3)21-28-9-14(10-29-21)6-7-15-11-27-12-17-18-8-16(32-19(15)17)13-30(18)22(31)24(4,5)20(25)26/h9-12,16,18,20H,8,13H2,1-5H3/t16-,18-/m0/s1.
What are the key properties of 1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one?
1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one has a molecular weight of 440.49 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,9S)-6-[2-(2-tert-butylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 171761592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).